Epifadin at 303 K in DMSO batch 1.hmbc
Dataset description:
Epifadin-sample dissolved in DMSO-d6 and recorded at 303 K at 700 MHz (1H), 175 MHz (13C)
Chemical Info
| InChI | InChI=1S/C46H53N7O12/c1-28(17-11-7-5-3-2-4-6-8-16-22-36(54)40-41(60)32(26-38(56)57)50-46(40)65)49-43(62)34(25-37(48)55)52-45(64)35(27-39(58)59)53-44(63)33(24-30-20-14-10-15-21-30)51-42(61)31(47)23-29-18-12-9-13-19-29/h2-5,7,9-22,31-35,40H,6,8,23-27,47H2,1H3,(H2,48,55)(H,49,62)(H,50,65)(H,51,61)(H,52,64)(H,53,63)(H,56,57)(H,58,59)/b4-2+,5-3+,11-7+,22-16+,28-17+/t31-,32?,33+,34+,35-,40?/m0/s1 |
|---|---|
| SMILES | C/C(=C\C=C\C=C\C=C\CC/C=C/C(=O)C1C(=O)NC(CC(=O)O)C1=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1 |
| InChI Key | MQVOIJBOGSAGIE-KQJIHHCBSA-N |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | May 15, 2024 |
| Metadata last updated | May 15, 2024 |
| Created | May 15, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial-ShareAlike 4.0 International |
| Id | b20bbecb-2b63-4c33-96b2-5a798a4a8110 |
| Package id | nmrxiv-d517 |
| Resource type | HTML |
| State | active |